2-{1-[(2-methylphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 548659
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(SC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cccc(c1)SC
• InChI: InChI=1S/C22H30N2OS/c1-18-6-3-4-8-20(18)16-24-12-11-23(17-21(24)10-13-25)15-19-7-5-9-22(14-19)26-2/h3-9,14,21,25H,10-13,15-17H2,1-2H3
• InChIKey: YYNJKBKNUIFMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-4-{[3-(methylsulfanyl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(2-methylbenzyl)-4-[3-(methylthio)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.10846
• LogD (pH = 7.4): 2.8420293
• Log P: 4.0574985
• 摩尔折射率: 113.8914 cm^3
• 极化性: 44.291668 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -1.87
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6